LAMMPS (12 Jun 2025 - Development - patch_12Jun2025-739-g2644e7f6fa-modified)
  using 1 OpenMP thread(s) per MPI task
units           real
atom_style      full

pair_style      lj/cut/tip4p/long 1 2 1 1 0.14714951 8
bond_style      class2
angle_style     harmonic
kspace_style    pppm/tip4p 0.0001

read_data       data.h2o-quantum
Reading data file ...
  orthogonal box = (-0.025952 -0.072222 0.103767) to (12.398448 12.352178 12.528167)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  192 atoms
  scanning bonds ...
  2 = max bonds/atom
  scanning angles ...
  1 = max angles/atom
  orthogonal box = (-0.025952 -0.072222 0.103767) to (12.398448 12.352178 12.528167)
  1 by 2 by 2 MPI processor grid
  reading bonds ...
  128 bonds
  reading angles ...
  64 angles
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0       
  special bond factors coul:  0        0        0       
     2 = max # of 1-2 neighbors
     1 = max # of 1-3 neighbors
     1 = max # of 1-4 neighbors
     2 = max # of special neighbors
  special bonds CPU = 0.000 seconds
  read_data CPU = 0.005 seconds

pair_coeff  * 2  0.0     0.0
pair_coeff  1 1  0.1852  3.1589022

#q-tip4pf bond parameters
bond_coeff      1 0.9419 607.19354  -1388.6516 1852.577
angle_coeff     1 43.93  107.4

timestep        0.5

# mean velocity is higher than target T because of zero point energy
velocity        all create 800.0 1112 dist gaussian mom yes

thermo          100
thermo_style    custom step temp pe ke etotal

# some problem
fix      1 all gle 6 300.0 300.0 31415 qt-300k.A noneq qt-300k.C
Reading fix gle A matrix potential file qt-300k.A with DATE: 2014-11-24
Reading fix gle C matrix potential file qt-300k.C with DATE: 2014-11-24

#dump           1 all atom 100 h2o-smart.lammpstrj

#dump           2 all image 1000 h2o-smart.*.jpg element element #               zoom 1.4
#dump_modify    2 pad 5 element O H

#dump           3 all movie 100 movie.mp4 element element #               zoom 1.4
#dump_modify    3 pad 5 element O H

run             10000
PPPM initialization ...
  extracting TIP4P info from pair style
  using 12-bit tables for long-range coulomb
  G vector (1/distance) = 0.35241702
  grid = 10 10 10
  stencil order = 5
  estimated absolute RMS force accuracy = 0.022972221
  estimated relative force accuracy = 6.918016e-05
  using double precision FFTW3
  3d grid and FFT values/proc = 2448 250
WARNING: Communication cutoff 0 is shorter than a bond length based estimate of 3.4128499999999997. This may lead to errors. (src/comm.cpp:743)
WARNING: Increasing communication cutoff to 11.08905 for TIP4P pair style (src/KSPACE/pair_lj_cut_tip4p_long.cpp:497)
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10.294299
  ghost atom cutoff = 11.08905
  binsize = 5.1471495, bins = 3 3 3
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut/tip4p/long, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.96 | 14.97 | 14.97 Mbytes
   Step          Temp          PotEng         KinEng         TotEng    
         0   800           -397.88978      455.46778      57.578       
       100   643.15648     -411.17406      366.17132     -45.002749    
       200   672.49687     -410.73312      382.87582     -27.857301    
       300   697.18695     -433.4506       396.93274     -36.517868    
       400   690.49543     -433.52742      393.12302     -40.404396    
       500   724.65085     -419.87771      412.56889     -7.3088194    
       600   656.49172     -378.6482       373.76353     -4.8846698    
       700   696.95377     -414.55016      396.79998     -17.750182    
       800   686.84703     -378.23192      391.04586      12.813947    
       900   696.4336      -376.00052      396.50383      20.503306    
      1000   703.93252     -363.72808      400.77322      37.045144    
      1100   724.30793     -359.86227      412.37365      52.511385    
      1200   734.97354     -374.54068      418.44595      43.905273    
      1300   739.28077     -388.15998      420.89821      32.738228    
      1400   753.18837     -383.1862       428.81629      45.630094    
      1500   747.41638     -381.94361      425.53009      43.586486    
      1600   704.35256     -344.64872      401.01236      56.363647    
      1700   845.30622     -414.88387      481.26218      66.378312    
      1800   706.61649     -369.77166      402.3013       32.529638    
      1900   786.00676     -399.18019      447.50094      48.320747    
      2000   779.3012      -370.79751      443.68323      72.885723    
      2100   789.42577     -414.83731      449.4475       34.610193    
      2200   743.10722     -417.43121      423.07674      5.6455254    
      2300   721.10793     -373.04161      410.55178      37.510166    
      2400   715.87868     -394.76955      407.57459      12.805043    
      2500   715.89953     -333.77712      407.58646      73.80934     
      2600   715.04891     -387.69568      407.10217      19.406487    
      2700   724.98124     -386.02511      412.75699      26.731884    
      2800   760.47713     -386.68604      432.96603      46.279996    
      2900   748.6269      -340.72999      426.21928      85.489294    
      3000   867.65619     -399.75659      493.98679      94.230206    
      3100   845.77929     -369.19087      481.53151      112.34064    
      3200   817.22675     -365.87491      465.27556      99.400651    
      3300   809.39452     -367.53305      460.8164       93.283354    
      3400   845.23589     -358.62112      481.22214      122.60102    
      3500   754.59084     -344.74938      429.61476      84.865381    
      3600   723.52575     -336.94087      411.92833      74.987456    
      3700   736.24308     -401.56562      419.16875      17.603133    
      3800   730.92796     -396.02179      416.14267      20.120871    
      3900   768.94445     -384.70518      437.78677      53.081593    
      4000   770.3657      -393.42127      438.59594      45.174676    
      4100   838.27492     -393.20331      477.25901      84.055709    
      4200   793.6567      -393.05458      451.85631      58.801737    
      4300   773.48656     -437.11769      440.37275      3.2550685    
      4400   785.11193     -388.42182      446.99148      58.569659    
      4500   804.26293     -389.28486      457.89481      68.609949    
      4600   811.85478     -382.88482      462.21711      79.332297    
      4700   720.80732     -355.84916      410.38063      54.531469    
      4800   789.70867     -364.85712      449.60856      84.751446    
      4900   814.3093      -355.19613      463.61455      108.41843    
      5000   761.36558     -364.50842      433.47186      68.96344     
      5100   788.58407     -358.34063      448.96829      90.627665    
      5200   793.22854     -364.63121      451.61255      86.981335    
      5300   754.75085     -346.6868       429.70586      83.019059    
      5400   761.33589     -370.72067      433.45495      62.734279    
      5500   759.81781     -391.31432      432.59066      41.276342    
      5600   749.65318     -368.49684      426.80359      58.306747    
      5700   776.02571     -386.6088       441.81838      55.209577    
      5800   733.26358     -364.87602      417.47242      52.59639     
      5900   827.03931     -401.4785       470.86219      69.383691    
      6000   861.43358     -405.43462      490.44404      85.009429    
      6100   766.49148     -362.74275      436.39021      73.64746     
      6200   850.72843     -397.46487      484.34923      86.884365    
      6300   737.83104     -367.76377      420.07283      52.309059    
      6400   818.14654     -387.32579      465.79923      78.473446    
      6500   731.76653     -360.88001      416.62009      55.740085    
      6600   680.34204     -353.18215      387.34235      34.160201    
      6700   775.03282     -387.35454      441.25309      53.898551    
      6800   665.22898     -372.47517      378.73796      6.2627871    
      6900   715.53356     -350.17168      407.3781       57.206412    
      7000   749.48832     -376.13882      426.70973      50.570905    
      7100   747.40155     -366.21821      425.52165      59.303446    
      7200   756.64601     -383.69916      430.78484      47.085687    
      7300   768.14347     -368.94877      437.33075      68.381977    
      7400   800.54872     -412.6544       455.78018      43.125787    
      7500   696.34397     -362.38644      396.4528       34.066358    
      7600   764.99158     -390.84051      435.53627      44.695756    
      7700   763.81123     -396.22911      434.86425      38.635144    
      7800   727.57404     -389.592        414.23316      24.641167    
      7900   777.30552     -410.37443      442.54702      32.172591    
      8000   744.92528     -394.63965      424.11182      29.472172    
      8100   657.50265     -365.96482      374.33909      8.3742695    
      8200   769.58079     -400.55198      438.14906      37.597088    
      8300   768.96698     -403.50868      437.7996       34.290917    
      8400   809.65582     -392.60839      460.96517      68.356776    
      8500   782.53021     -394.26263      445.52162      51.258987    
      8600   712.04779     -350.04878      405.39353      55.344751    
      8700   735.86382     -369.90403      418.95282      49.048796    
      8800   661.34027     -383.66488      376.52398     -7.1409071    
      8900   656.24759     -402.62519      373.62453     -29.000656    
      9000   711.0338      -421.3705       404.81623     -16.554271    
      9100   740.9394      -443.97955      421.84252     -22.137026    
      9200   730.93705     -444.33321      416.14784     -28.185372    
      9300   682.81635     -446.12487      388.75105     -57.373812    
      9400   601.50518     -396.47411      342.45778     -54.016325    
      9500   663.7203      -448.13061      377.87901     -70.251601    
      9600   652.68867     -437.01074      371.59832     -65.412419    
      9700   636.82277     -432.55115      362.56531     -69.985836    
      9800   634.10568     -443.60566      361.01838     -82.587282    
      9900   719.18449     -430.2395       409.4567      -20.782798    
     10000   769.37959     -425.03788      438.03451      12.996633    
Loop time of 2.2275 on 4 procs for 10000 steps with 192 atoms

Performance: 193.940 ns/day, 0.124 hours/ns, 4489.345 timesteps/s, 861.954 katom-step/s
98.9% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.80273    | 0.93775    | 1.0524     |   9.2 | 42.10
Bond    | 0.0079787  | 0.0090227  | 0.0098191  |   0.7 |  0.41
Kspace  | 0.41086    | 0.51424    | 0.64048    |  11.5 | 23.09
Neigh   | 0.019217   | 0.01928    | 0.019323   |   0.0 |  0.87
Comm    | 0.18107    | 0.19176    | 0.19981    |   1.5 |  8.61
Output  | 0.00070026 | 0.00099257 | 0.0012162  |   0.0 |  0.04
Modify  | 0.4235     | 0.48803    | 0.53526    |   5.8 | 21.91
Other   |            | 0.06642    |            |       |  2.98

Nlocal:             48 ave          55 max          42 min
Histogram: 1 0 0 1 0 1 0 0 0 1
Nghost:         2722.5 ave        2735 max        2711 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Neighs:          10994 ave       12750 max        9444 min
Histogram: 1 0 0 1 0 1 0 0 0 1

Total # of neighbors = 43976
Ave neighs/atom = 229.04167
Ave special neighs/atom = 2
Neighbor list builds = 92
Dangerous builds = 0

Total wall time: 0:00:02
